torch>=2.2.0
torch-geometric>=2.6.1
numpy
huggingface_hub>=0.22.2
joblib>=1.3.2
networkx>=3.2.1
rdkit>=2023.9.5
scikit_learn>=1.4.1.post1
scipy>=1.14.1
tqdm>=4.66.2
optuna>=4.0.0

[dev]
pytest>=7.0
black
isort
flake8
